N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide

C24H27F2N7O2 — CID 167448791

IUPACN'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide
SMILESN/C(=N\c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)N1CCCOCC1
InChIInChI=1S/C24H27F2N7O2/c25-24(26)5-9-31(10-6-24)22(34)18-14-17-4-8-33(21(17)29-15-18)19-2-3-20(28-16-19)30-23(27)32-7-1-12-35-13-11-32/h2-4,8,14-16H,1,5-7,9-13H2,(H2,27,28,30)
InChIKeyQSSOXCJWKCCRPY-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.96
Rot. Bonds3

About N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide

N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide (PubChem CID 167448791) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide.

Molecular Properties

Compound NameN'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide
PubChem CID167448791
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC NameN'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide
SMILESN/C(=N\c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)N1CCCOCC1
InChIInChI=1S/C24H27F2N7O2/c25-24(26)5-9-31(10-6-24)22(34)18-14-17-4-8-33(21(17)29-15-18)19-2-3-20(28-16-19)30-23(27)32-7-1-12-35-13-11-32/h2-4,8,14-16H,1,5-7,9-13H2,(H2,27,28,30)
InChIKeyQSSOXCJWKCCRPY-UHFFFAOYSA-N
XLogP2.96
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
[1-(6-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 156811222
1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)ethanone
CID 165070914
5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 166667347
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341
[5-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]boronic acid
CID 167448824
(4,4-difluoropiperidin-1-yl)-[1-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039

Frequently Asked Questions

What is the IUPAC name of N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide?
The IUPAC name of N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide (CID 167448791) is N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide.
What is the SMILES notation for N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide?
The canonical SMILES for N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide is N/C(=N\c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)N1CCCOCC1.
What is the InChIKey of N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide?
The InChIKey is QSSOXCJWKCCRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c25-24(26)5-9-31(10-6-24)22(34)18-14-17-4-8-33(21(17)29-15-18)19-2-3-20(28-16-19)30-23(27)32-7-1-12-35-13-11-32/h2-4,8,14-16H,1,5-7,9-13H2,(H2,27,28,30).
What are the key properties of N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide?
N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide has a molecular weight of 483.52 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide is sourced from PubChem (CID 167448791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).